CAS RN: 1775-43-5
CIS-3-HEXENOIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260128 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1775-43-5
- Purity/Analytical Methods: >99.0%
1775-43-5 / (Z)-hex-3-enoic acid
Basic Information
CAS
1775-43-5
Multi CAS
No
Molecular Formula
C6H10O2
Molecular Weight
114.140000
Exact Mass
114.068080
SMILES
CC/C=C\CC(=O)O
InChI
InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3-
InChIKey
XXHDAWYDNSXJQM-ARJAWSKDSA-N
Physical Properties
Melting Point
12 °C
Boiling Point
100.00 °C. @ 4.00 mm Hg
Density
0.958-0.971
0.962-0.968
Physical Description
Liquid
Colourless to pale yellow clear liquid; Sweaty, cheesy, fruity aroma
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
31.68
TPSA
37.3
LogP / Solubility
WLOGP
1.43
MLOGP
1.25
XLogP3
1.2
Consensus LogP
1.29
Log S (ESOL)
-1.25
Class (ESOL)
Soluble
Log S (Ali)
-1.53
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.95
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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